Your sequence to calculate the DOS is completely wrong.
See comments below.
And your comments about the magnetic atoms are not consistent with the
results of the :MMI.
It appears that atom 2 is magnetic, not atom 1 ??
Did you apply U for atoms 2 ???
Please try the NiO example from the workshop exercises to understand how
to run GGA+U calculations.
Am 09.12.2018 um 13:36 schrieb shaymlal dayananda:
Dear developers and users
I calculated the DOS for my system including spin polarization, hubbard
U and SOC. I expected to have a difference between the spin-UP-DOS and
spin-DN-DOS ( in literature they have a difference). But as in the
attached picture I am getting both are almost the same. Can you please
let me know whether I can accept this or not? My system is in FM
conditions and have 7 atoms with two types. Type 1 is magnetic, I
defined type1-atom1 > spin UP and type1-atom2> spin DN , during the
initialization.
Also next I ran "runsp_lapw -p -so -orb -dm -i 140 -ec 0.00001 -cc
0.0001" and completed without any error.
Then for DOS, I followed the steps below and no errors it completed.
x lapw1 -up -orb -p # remove -orb, you are double counting U
x lapw1 -dn -orb -p # remove -orb
x lapwso -up -p -orb
x lapw2 -qtl -so -up -p
#Edited int file
x tetra -up -so
x lapw1 -dn -orb -p # why would you run lapw1 again ??
x lapw1 -up -orb -p # don't do it
x lapw2 -qtl -so -dn -p
#edit int
x tetra -dn -so
Thank you very much
Shayam
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